N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 347886
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)CSc1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C26H29N5O3S/c1-34-20-9-5-18(6-10-20)11-15-31-22-12-14-30(24(32)17-35-23-4-2-3-13-27-23)16-21(22)25(29-31)26(33)28-19-7-8-19/h2-6,9-10,13,19H,7-8,11-12,14-17H2,1H3,(H,28,33)
• InChIKey: IOWSDHMGYOBPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(2-pyridinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4471748
• LogD (pH = 7.4): 2.4499865
• Log P: 2.4500227
• 摩尔折射率: 148.2799 cm^3
• 极化性: 51.866436 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -6.72
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8